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Thermal isomerization and cyclization of 1-naphthylacetylene: Experimental results, quantum chemical and transition state theory calculations by Assa Lifshitz; Carmen Tamburu; Faina Dubnikova is a Engineering article available to read on EtoBox.

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The isomerization of 1-naphthylacetylene diluted in argon was studied behind reflected shock waves in a 2 in i.d. single pulse shock tube over the temperature range 1000-1250 K and overall densities of $3 • 10 À5 mol/cm 3 . The only reaction product found in the post shock mixtures was acenaphthylene. The first order rate constant of the isomerization was found to be k = 2.08 • 10 12 exp(À54.2 • 10 3 /RT) s À1 , where R is expressed in units of cal/K mol. Potential energy surfaces of the cyclization reaction 1-naphthylacetylene fi acenaphthylene and the isomerization 1-naphthylacetylene fi 2-naphthylacetylene were calculated using the Becke three-parameter hybrid method with Lee-Yang-Parr correlation functional approximation (B3LYP). Structure, energy and frequency calculations were carried out with the Dunning correlation consistent polarized double f (cc-pVDZ) basis set. The rate constant (k 1 ) for the 1-naphthylacetylene fi acenaphthylene cyclization was calculated using transition state theory, the value obtained is k 1 = 3.52 • 10 12 exp(À55.9 • 10 3 /RT) s À1 , where R is expressed in units of cal/K mol. The agreement between the experiment and the calculations is very good.

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Author

Assa Lifshitz; Carmen Tamburu; Faina Dubnikova

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd; Elsevier BV (ISSN 1540-7489)

Published

2007

Language

EN

Field

Engineering (Physical Sciences)